N-[3-(azepan-1-yl)propyl]-5-methyl-N-(3-methylbutyl)hexan-1-amine

C21H44N2 — CID 19026087

IUPACN-[3-(azepan-1-yl)propyl]-5-methyl-N-(3-methylbutyl)hexan-1-amine
SMILESCC(C)CCCCN(CCCN1CCCCCC1)CCC(C)C
InChIInChI=1S/C21H44N2/c1-20(2)12-7-10-16-23(19-13-21(3)4)18-11-17-22-14-8-5-6-9-15-22/h20-21H,5-19H2,1-4H3
InChIKeyJIFZTBLKZMSSFE-UHFFFAOYSA-N
MW324.60 g/mol
LogP5.43
Rot. Bonds12

About N-[3-(azepan-1-yl)propyl]-5-methyl-N-(3-methylbutyl)hexan-1-amine

N-[3-(azepan-1-yl)propyl]-5-methyl-N-(3-methylbutyl)hexan-1-amine (PubChem CID 19026087) has the molecular formula C21H44N2 and a molecular weight of 324.60 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-5-methyl-N-(3-methylbutyl)hexan-1-amine.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-5-methyl-N-(3-methylbutyl)hexan-1-amine
PubChem CID19026087
Molecular FormulaC21H44N2
Molecular Weight324.60 g/mol
Exact Mass324.35
IUPAC NameN-[3-(azepan-1-yl)propyl]-5-methyl-N-(3-methylbutyl)hexan-1-amine
SMILESCC(C)CCCCN(CCCN1CCCCCC1)CCC(C)C
InChIInChI=1S/C21H44N2/c1-20(2)12-7-10-16-23(19-13-21(3)4)18-11-17-22-14-8-5-6-9-15-22/h20-21H,5-19H2,1-4H3
InChIKeyJIFZTBLKZMSSFE-UHFFFAOYSA-N
XLogP5.43
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.60
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-5-methyl-N-(3-methylbutyl)hexan-1-amine?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-5-methyl-N-(3-methylbutyl)hexan-1-amine (CID 19026087) is N-[3-(azepan-1-yl)propyl]-5-methyl-N-(3-methylbutyl)hexan-1-amine.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-5-methyl-N-(3-methylbutyl)hexan-1-amine?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-5-methyl-N-(3-methylbutyl)hexan-1-amine is CC(C)CCCCN(CCCN1CCCCCC1)CCC(C)C.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-5-methyl-N-(3-methylbutyl)hexan-1-amine?
The InChIKey is JIFZTBLKZMSSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N2/c1-20(2)12-7-10-16-23(19-13-21(3)4)18-11-17-22-14-8-5-6-9-15-22/h20-21H,5-19H2,1-4H3.
What are the key properties of N-[3-(azepan-1-yl)propyl]-5-methyl-N-(3-methylbutyl)hexan-1-amine?
N-[3-(azepan-1-yl)propyl]-5-methyl-N-(3-methylbutyl)hexan-1-amine has a molecular weight of 324.60 g/mol, XLogP of 5.43, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-5-methyl-N-(3-methylbutyl)hexan-1-amine is sourced from PubChem (CID 19026087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).